(S)-(-)-3-Cyclohexene-1-carboxylic Acid
(S)-cyclohex-3-ene-1-carboxylic acid · (S)-3-Cyclohexene-1-carboxylic Acid · (S)-Cyclohex-3-enecarboxylic acid · (1S)-cyclohex-3-ene-1-carboxylic acid · (S)-(-)-3-CYCLOHEXENEC · (S)-(-)-3-CYCLOHEXENECARBOXYLICA · (1S)-3-cyclohexenecarboxylic acid · (S)-(-)-3-cyclohexencarboxylic acid
Identifiers & Physical Properties
| CAS No. | 5708-19-0 |
|---|---|
| Molecular formula | C7H10O2 |
| Average molar mass | 126.15 g/mol |
| SMILES | O=C(O)[C@@H]1CC=CCC1 |
| InChIKey | VUSWCWPCANWBFG-ZCFIWIBFSA-N |
| PubChem CID | 7128364 |
| EC No. | 634-675-3 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 138 |
| SpringerMaterials Properties | Optical coefficient |
| Melting point | 19°C(lit.) |
| Boiling point | 118°C/6mmHg(lit.) |
| Density | 1.126±0.06 g/cm3(Predicted) |
| Refractive index | 1.4780 to 1.4820 |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Physical state | clear liquid |
| pKa (acidity coefficient) | 4.67±0.20(Predicted) |
| Color | Colorless to Almost colorless |
| InChI | InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)/t6-/m1/s1 |
| InChIKey | VUSWCWPCANWBFG-ZCFIWIBFSA-N |
| SMILES | [C@H]1(C(O)=O)CCC=CC1 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P280-P305+P351+P338-P310 |
| Hazard symbols | C |
| Risk statements (R) | 34 |
| Safety statements (S) | 26-36/37/39-45 |
| UN transport number | UN 3265 8 / PGIII |
| Hazard class | 8 |
| Packing group | III |
| Customs code | 2916200090 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| UN transport number | UN 3265 8 / PGIII |
| Customs code | 2916200090 |
| Risk statements (R) | 34 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C |
| Safety statements (S) | 26-36/37/39-45 |
| Hazard class | 8 |
| Packing group | III |
| GHS hazard statements | H314 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P280-P305+P351+P338-P310 |
Applications & Uses
Uses
(S)-(-)-3-CYCLOHEXENECARBOXYLIC ACID can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development processes and chemical production processes.
Uses
(S)-3-Cyclohexene-1-carboxylic Acid has been used as a reactant for the preparation of N-[(1R,2S,5S)-2-{[(5-chloroindol-2-yl)carbonyl]amino}-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide hydrochloride, a potent and orally active direct inhibitor of factor Xa.